2,2'-Bisnalmefene (>85%)

CAT: 0572-TRC-B504000-10MGSize: 10 mgDry Ice: NoHazardous: No

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CAT#:0572-TRC-B504000-10MGSize:10 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

176220-84-1

Synonyms

(5α)-(5'α)-17,17'-Bis(cyclopropylmethyl)-4,5:4',5'-diepoxy-6,6'-bis(methylene)-[2,2'-bimorphinan]-3,3',14,14'-tetrol; 2,2'-Bis(6-deoxo-6-methylenenaltrexone); 2,2'-Bisnalmefene (Nalmefene Impurity)

Hazard Statement

Not a hazardous substance according to GHS.

Purity

>95% (HPLC)

Smiles

Oc1c2O[C@H]3C(=C)CC[C@@]4(O)[C@H]5Cc(cc1c6cc7C[C@H]8N(CC9CC9)CC[C@@]%10%11[C@@H](Oc(c6O)c7%10)C(=C)CC[C@@]8%11O)c2[C@@]34CCN5CC%12CC%12

Molecular Formula

C42 H48 N2 O6

Molecular Weight

676.84

InChI

InChI=1S/C42H48N2O6/c1-21-7-9-41(47)29-17-25-15-27(33(45)35-31(25)39(41,37(21)49-35)11-13-43(29)19-23-3-4-23)28-16-26-18-30-42(48)10-8-22(2)38-40(42,32(26)36(50-38)34(28)46)12-14-44(30)20-24-5-6-24/h15-16,23-24,29-30,37-38,45-48H,1-14,17-20H2/t29-,30-,37+,38+,39+,40+,41-,42-/m1/s1

Additionnal Information

IUPAC name: (4R,4aS,7aS,12bS)-10-[(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-10-yl]-3-(cyclopropylmethyl)-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol

Shipping Conditions

Room Temperature

Storage Conditions

-20°C

Chemical Information

2,2'-Bisnalmefene

CAS Number	176220-84-1
PubChem CID	5491397
IUPAC Name	(4R,4aS,7aS,12bS)-10-[(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-10-yl]-3-(cyclopropylmethyl)-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
Molecular Formula	C42H48N2O6
Molecular Weight	676.8
XLogP	4.3
Topological Polar Surface Area	106
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Heavy Atom Count	50
Formal Charge	0
Complexity	1400

SMILES

C=C1CC[C@]2([C@H]3CC4=CC(=C(C5=C4[C@]2([C@H]1O5)CCN3CC6CC6)O)C7=C(C8=C9C(=C7)C[C@@H]1[C@]2([C@]9(CCN1CC1CC1)[C@@H](O8)C(=C)CC2)O)O)O

InChI

InChIKey

DEKUTJDLMXTWRE-CVQRZJKKSA-N

Chemical Structure

2D Structure

CAS: 176220-84-1

CID: 5491397

Formula: C42H48N2O6

MW: 676.8

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	676.8
XLogP3	4.3
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Exact Mass	676.35123726
Monoisotopic Mass	676.35123726
Topological Polar Surface Area	106 Å²
Heavy Atom Count	50
Formal Charge	0
Complexity	1400
Isotope Atom Count	0
Defined Atom Stereocenter Count	8
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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2,2'-Bisnalmefene (>85%)

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